Table 1.
Selected computed geometrical parameters of pentachlorophenol (PCP), PCP/H2O and PCP/Fe(OH)(H2O)n2+ in the gas phase (units: distances (Å) and angles (degree))
| Parameter | PCP complexes |
|||||
|---|---|---|---|---|---|---|
| PCP | PCP/H2O | PCP/Fe(OH)(H2O)n2+* |
||||
| 0a | 1a | 2a | 3a | |||
| bond length | ||||||
| C1-O1 | 1.347 | 1.335 | 1.359 | 1.346 | 1.360 | 1.374 |
| O1-H1 | 0.974 | 0.990 | 0.990 | 0.986 | 0.987 | 0.986 |
| C3-C4 | 1.403 | 1.402 | 1.439 | 1.444 | 1.433 | 1.420 |
| C4-C5 | 1.407 | 1.406 | 1.461 | 1.450 | 1.437 | 1.428 |
| H1-Owater | 1.793 | |||||
| O1-Fe | 2.173 | 2.404 | 2.210 | 2.182 | ||
| Fe-Cl5 | 2.653 | 2.929 | 2.800 | 2.722 | ||
| angle | ||||||
| C1-O1-H1 | 109.0 | 115.1 | 110.2 | 109.9 | 110.4 | 109.6 |
| O1-Fe-OH | 162.6 | 138.5 | 138.0 | 162.1 | ||
| dihedral angle | ||||||
| benzene ring–O1-H1 | 0 | 0.17 | 0.07 | 0.02 | 4.48 | 0.05 |
| spin on PCP | 1.04 | 1.04 | 0.74 | 0.46 | ||
| spin on Fe | 3.58 | 3.61 | 3.73 | 3.84 | ||
| Fe coordination number | 3 | 4 | 5 | 6 | ||
*
For structures refer to SI 3.